GENERAL INFO
| Title: | flumiclorac-pentyl_CONF498_octanol |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/363894 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C21H23ClFNO5 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| Cl1 | C24 | 1.721662 |
| F2 | C19 | 1.335153 |
| O3 | C15 | 1.201906 |
| O4 | C16 | 1.202966 |
| O5 | C20 | 1.345785 |
| O5 | C28 | 1.404713 |
| O6 | C26 | 1.441246 |
| O6 | C29 | 1.317224 |
| O7 | C29 | 1.202912 |
| N8 | C15 | 1.393463 |
| N8 | C16 | 1.393900 |
| N8 | C17 | 1.403640 |
| C9 | C10 | 1.529077 |
| C9 | H30 | 1.090915 |
| C9 | H31 | 1.094038 |
| C9 | C11 | 1.529503 |
| C10 | C12 | 1.529409 |
| C10 | H32 | 1.090599 |
| C10 | H33 | 1.093953 |
| C11 | H34 | 1.095137 |
| C11 | C13 | 1.484039 |
| C11 | H35 | 1.092448 |
| C12 | C14 | 1.483362 |
| C12 | H37 | 1.092796 |
| C12 | H36 | 1.095617 |
| C13 | C14 | 1.333338 |
| C13 | C15 | 1.484915 |
| C14 | C16 | 1.482099 |
| C17 | C18 | 1.388811 |
| C17 | C19 | 1.382378 |
| C18 | C20 | 1.386865 |
| C18 | H38 | 1.082166 |
| C19 | C22 | 1.379578 |
| C20 | C24 | 1.396732 |
| C21 | H40 | 1.093085 |
| C21 | C23 | 1.526080 |
| C21 | H39 | 1.095138 |
| C21 | C25 | 1.526137 |
| C22 | H43 | 1.082037 |
| C22 | C24 | 1.382131 |
| C23 | H42 | 1.094412 |
| C23 | H41 | 1.093267 |
| C23 | C26 | 1.511265 |
| C25 | C27 | 1.522594 |
| C25 | H45 | 1.093213 |
| C25 | H44 | 1.094676 |
| C26 | H47 | 1.091674 |
| C26 | H46 | 1.091630 |
| C27 | H49 | 1.091127 |
| C27 | H48 | 1.092566 |
| C27 | H50 | 1.091074 |
| C28 | H52 | 1.092563 |
| C28 | H51 | 1.093778 |
| C28 | C29 | 1.519578 |
Solvation input
| CPCM Dielectric | -0.03995119Eh |
Parameters: |
|
| Epsilon | 9.8629 |
| Refrac | 1.4295 |
| Epsilon function type | CPCM |
Radii (Å): |
|
| Cl | 2.3800 |
| F | 1.7300 |
| O | 1.6280 |
| N | 1.8900 |
| C | 1.8500 |
| H | 1.2000 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1805.21625509 | Eh |
| Nuclear Repulsion | 3049.61351226 | Eh |
| Electronic Energy | -4854.82976735 | Eh |
| One Electron Energy | -8537.58059424 | Eh |
| Two Electron Energy | 3682.75082689 | Eh |
| Potential Energy | -3604.16479732 | Eh |
| Kinetic Energy | 1798.94854223 | Eh |
| Virial Ratio | 2.00348410 | |
| Dispersion correction | -0.028055874 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -29.41309 | 27.47206 | -1.94103 |
| y | -46.42302 | 43.64609 | -2.77693 |
| z | -42.48070 | 41.07407 | -1.40663 |
| μ [Debye] | 9.32447 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1805.21625509 | Eh |
| Final Single Point Energy | -1805.24431097 | |
| CPCM Dielectric | -0.03995119 | Eh |
| Nuclear Repulsion | 3049.61351226 | Eh |
| Dispersion correction | -0.028055874 | Eh |
Report data
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